CID 20801839

C20H31NO5 — CID 20801839

IUPAC—
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H31NO5/c1-18(2,3)23-17(22)21-6-4-19(5-7-21)24-20(26-25-19)15-9-13-8-14(11-15)12-16(20)10-13/h13-16H,4-12H2,1-3H3
InChIKeyVMEPRKURSLAPDR-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.84
Rot. Bonds

About CID 20801839

CID 20801839 (PubChem CID 20801839) has the molecular formula C20H31NO5 and a molecular weight of 365.47 g/mol.

Molecular Properties

Compound NameCID 20801839
PubChem CID20801839
Molecular FormulaC20H31NO5
Molecular Weight365.47 g/mol
Exact Mass365.22
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H31NO5/c1-18(2,3)23-17(22)21-6-4-19(5-7-21)24-20(26-25-19)15-9-13-8-14(11-15)12-16(20)10-13/h13-16H,4-12H2,1-3H3
InChIKeyVMEPRKURSLAPDR-UHFFFAOYSA-N
XLogP3.84
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20801839?
The IUPAC name of CID 20801839 (CID 20801839) is not available.
What is the SMILES notation for CID 20801839?
The canonical SMILES for CID 20801839 is CC(C)(C)OC(=O)N1CCC2(CC1)OOC1(O2)C2CC3CC(C2)CC1C3.
What is the InChIKey of CID 20801839?
The InChIKey is VMEPRKURSLAPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO5/c1-18(2,3)23-17(22)21-6-4-19(5-7-21)24-20(26-25-19)15-9-13-8-14(11-15)12-16(20)10-13/h13-16H,4-12H2,1-3H3.
What are the key properties of CID 20801839?
CID 20801839 has a molecular weight of 365.47 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20801839 is sourced from PubChem (CID 20801839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).